Gaussian 09 GINC-KIMIK2031 CBGUSER 000295891 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.12519999999995 0 1 AuxInfo=1/0/N:14,11,12,8,13,10,15,9,6,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1/rA:25O1NN2N2NNNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s2;;;;;s2s3s8;s4s5s8;s8;s11;s3s6s12;s2;s1s7s12;s11;s14;s14;s14;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26666.inp" -scrdir="/scratch/" chk=000295891.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 14 15 4 9 14 9 13 10 10 20 21 13 22 23 15 24 25 9 10 11 12 16 13 15 17 18 19 1.2297 1.388 1.3845 1.4683 1.3661 1.3756 1.3649 1.4039 1.0125 1.0169 1.3768 1.0233 1.0101 1.3983 1.0031 1.0106 1.4561 1.4514 1.3894 1.3938 1.0921 1.4569 1.475 1.107 1.1059 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 9 9 2 10 10 20 13 13 22 15 15 24 9 9 10 2 2 3 4 4 5 8 8 12 11 11 13 3 3 6 2 2 2 17 17 18 1 1 7 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 9 14 14 13 10 20 21 21 22 23 23 24 25 25 10 11 11 3 8 8 5 8 8 12 16 16 13 15 15 6 12 12 17 18 19 18 19 19 7 12 12 111.5114 120.199 128.2893 115.0654 107.1435 114.487 114.5892 111.6768 119.9571 119.4618 117.2802 123.0576 118.4231 116.0077 104.4469 118.1921 137.3341 128.5598 106.594 124.8383 123.361 110.2971 126.1587 119.2273 119.6674 121.1041 119.0873 122.0121 118.8788 115.2448 123.5068 121.2086 109.6844 110.6045 110.5507 108.967 108.9264 108.0616 117.8597 124.093 118.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 9 14 4 4 14 14 4 4 4 9 9 9 13 13 9 9 2 2 20 20 21 21 22 22 23 23 24 24 25 25 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 11 11 15 15 11 11 13 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 4 4 9 9 9 9 14 14 14 14 14 14 9 9 13 13 10 10 10 10 10 10 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 10 10 3 8 3 8 17 18 19 17 18 19 2 8 6 12 5 8 4 8 4 8 3 12 3 12 1 12 1 12 2 3 2 3 4 5 4 5 12 16 12 16 13 15 13 15 3 6 3 6 1 7 1 7 0.883 -178.9161 178.3814 -0.6174 -1.8399 179.1613 -179.0467 -58.8291 60.82 1.1914 121.4091 -118.9418 179.1778 -1.9912 -178.3988 -0.6733 174.5647 -0.7854 143.5865 -41.8173 12.684 -172.7197 -166.6225 15.5949 -7.6881 174.5293 165.3618 -15.2368 4.0746 -176.524 0.1225 -178.9237 -178.3141 2.6398 0.4139 -174.7755 178.3805 3.1911 -0.459 179.9303 -178.2248 2.1646 -1.9585 179.7587 177.6463 -0.6365 2.681 -179.7244 -178.9819 -1.3873 153.7298 -25.6312 -24.5564 156.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5598 LenP2D= 19117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.48D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00327 0.00797 0.01096 0.01347 0.01545 0.01595 0.01648 0.01724 0.01763 0.01788 0.01822 0.01891 0.01968 0.02124 0.02177 0.02664 0.03691 0.04615 0.06579 0.07374 0.07664 0.13619 0.15230 0.15898 0.16002 0.16007 0.16015 0.16017 0.16033 0.16099 0.16419 0.23191 0.23624 0.24692 0.24985 0.25000 0.25022 0.25082 0.25188 0.25551 0.29480 0.32910 0.33003 0.33033 0.33143 0.34624 0.35718 0.35990 0.36692 0.37316 0.41399 0.43363 0.44333 0.44978 0.45333 0.45712 0.45917 0.46088 0.46246 0.46865 0.47300 0.48836 0.49598 0.49738 0.50922 0.54632 0.77394 0.84548 RFO step: Lambda=-8.14244006D-08. 1 2 0.00100597 0.00000099 0.00000648 0.00000643 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.43050 2.69631 2.59556 2.74961 2.55959 2.58830 2.57216 2.61834 1.91548 1.92079 2.58727 1.94927 1.92324 2.62336 1.92002 1.92536 2.72884 2.74049 2.65506 2.67715 2.07254 2.78017 2.80913 2.08149 2.08676 2.08663 1.95187 2.08950 2.24171 2.02207 1.83430 2.11483 2.07463 2.08136 2.04967 2.05982 2.17187 2.15934 2.03836 2.07784 1.82848 2.04360 2.41106 2.21588 1.86496 2.20225 2.11087 1.94510 2.22707 2.08833 2.09520 2.09938 2.06049 2.13332 2.08937 2.03538 2.14850 2.09930 1.88055 1.92955 1.92943 1.91289 1.91335 1.89804 2.06635 2.14936 2.06746 0.00575 3.13314 3.11690 -0.01000 -0.00894 -3.13585 -3.13094 -1.04094 1.06175 -0.00618 2.08382 -2.09667 -3.14003 -0.01585 3.11800 -0.02664 3.12509 0.00097 2.98890 -0.17322 0.01690 3.13797 -3.07645 0.06810 0.00326 -3.13539 2.98342 -0.15243 -0.02398 3.12335 0.00990 -3.11716 -3.12282 0.03331 -0.00678 -3.12946 3.12297 0.00029 -0.00715 -3.12374 -3.13587 0.03072 -0.03043 3.11384 3.08611 -0.05281 0.05007 -3.09468 -3.09413 0.04431 2.95909 -0.18853 -0.17978 2.95578 -0.00006 -0.00005 -0.00001 0.00000 -0.00004 0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00005 0.00002 0.00004 0.00003 0.00004 -0.00002 0.00002 0.00002 0.00007 0.00000 0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00020 -0.00020 -0.00003 0.00002 0.00000 0.00005 -0.00004 -0.00004 0.00004 0.00001 0.00001 -0.00008 0.00001 0.00019 0.00005 0.00006 0.00003 0.00005 -0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00006 0.00006 -0.00012 0.00006 -0.00009 0.00019 0.00011 -0.00031 0.00008 -0.00010 -0.00015 0.00000 0.00006 -0.00007 0.00007 -0.00005 -0.00002 0.00013 -0.00006 -0.00007 -0.00004 0.00008 -0.00004 -0.00003 0.00003 0.00000 -0.00006 0.00008 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00008 0.00019 -0.00027 0.00016 -0.00017 0.00000 -0.00009 0.00036 0.00027 0.00028 0.00031 0.00028 -0.00011 -0.00008 -0.00011 -0.00024 -0.00014 -0.00037 -0.00014 -0.00006 -0.00016 -0.00095 -0.00083 -0.00075 -0.00064 0.00032 0.00009 0.00009 -0.00013 -0.00129 -0.00109 0.00017 0.00037 -0.00001 -0.00010 0.00043 0.00034 0.00011 0.00000 -0.00048 -0.00059 -0.00027 -0.00016 0.00037 0.00048 0.00003 0.00002 -0.00008 -0.00009 0.00019 0.00043 0.00020 0.00044 -0.00058 -0.00079 -0.00060 -0.00080 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00008 0.00003 0.00001 0.00002 0.00004 -0.00005 0.00002 0.00005 0.00006 -0.00001 -0.00003 0.00016 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00006 0.00007 -0.00004 -0.00008 -0.00017 0.00002 0.00006 -0.00001 -0.00002 0.00003 -0.00007 0.00000 0.00007 -0.00001 0.00003 -0.00002 -0.00005 0.00014 -0.00009 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00004 0.00004 0.00002 0.00002 0.00007 0.00003 -0.00010 -0.00053 -0.00056 0.00016 0.00059 0.00020 0.00062 -0.00010 -0.00008 -0.00008 -0.00014 -0.00012 -0.00011 0.00039 -0.00012 0.00021 -0.00013 0.00043 0.00025 0.00075 0.00096 0.00035 0.00056 0.00032 0.00066 -0.00034 -0.00001 -0.00091 -0.00109 -0.00010 -0.00028 -0.00040 0.00002 -0.00020 0.00022 0.00008 -0.00011 -0.00018 -0.00038 -0.00007 0.00000 0.00022 0.00029 -0.00015 -0.00013 -0.00022 -0.00019 0.00027 -0.00009 0.00025 -0.00011 -0.00096 -0.00077 -0.00094 -0.00075 -0.00021 -0.00020 -0.00001 0.00001 -0.00003 0.00002 -0.00008 -0.00007 0.00005 0.00001 0.00002 -0.00016 0.00004 0.00021 0.00007 0.00009 -0.00002 0.00007 0.00003 0.00011 0.00000 -0.00006 0.00016 -0.00003 -0.00001 -0.00002 0.00007 -0.00007 0.00000 -0.00009 0.00004 -0.00011 0.00013 0.00001 0.00026 0.00008 -0.00039 -0.00009 -0.00008 -0.00009 -0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00005 0.00013 -0.00004 -0.00009 -0.00009 0.00022 -0.00013 -0.00001 0.00003 -0.00002 -0.00008 0.00008 0.00000 -0.00002 -0.00003 -0.00006 0.00006 0.00002 0.00002 0.00015 0.00021 -0.00036 -0.00037 -0.00073 0.00016 0.00050 0.00056 0.00090 0.00018 0.00023 0.00020 -0.00025 -0.00020 -0.00023 0.00014 -0.00025 -0.00016 -0.00027 0.00037 0.00009 -0.00020 0.00013 -0.00040 -0.00007 0.00064 0.00075 -0.00025 -0.00014 -0.00219 -0.00218 0.00007 0.00009 -0.00041 -0.00008 0.00023 0.00056 0.00019 -0.00011 -0.00066 -0.00096 -0.00033 -0.00016 0.00059 0.00077 -0.00012 -0.00012 -0.00029 -0.00029 0.00046 0.00034 0.00045 0.00034 -0.00154 -0.00156 -0.00154 -0.00156 2.43028 2.69610 2.59555 2.74962 2.55956 2.58832 2.57207 2.61827 1.91553 1.92081 2.58729 1.94911 1.92328 2.62356 1.92009 1.92545 2.72882 2.74056 2.65509 2.67726 2.07255 2.78011 2.80929 2.08147 2.08674 2.08661 1.95194 2.08943 2.24171 2.02197 1.83434 2.11471 2.07476 2.08138 2.04993 2.05990 2.17148 2.15925 2.03828 2.07775 1.82848 2.04363 2.41102 2.21588 1.86491 2.20229 2.11099 1.94506 2.22698 2.08824 2.09542 2.09925 2.06048 2.13335 2.08935 2.03530 2.14858 2.09930 1.88053 1.92952 1.92937 1.91296 1.91337 1.89806 2.06650 2.14957 2.06710 0.00538 3.13241 3.11707 -0.00951 -0.00838 -3.13496 -3.13076 -1.04071 1.06196 -0.00643 2.08362 -2.09689 -3.13989 -0.01610 3.11784 -0.02691 3.12546 0.00106 2.98871 -0.17309 0.01651 3.13790 -3.07581 0.06885 0.00301 -3.13553 2.98123 -0.15461 -0.02391 3.12343 0.00949 -3.11724 -3.12259 0.03387 -0.00659 -3.12956 3.12231 -0.00067 -0.00748 -3.12389 -3.13528 0.03149 -0.03055 3.11373 3.08581 -0.05310 0.05052 -3.09433 -3.09368 0.04465 2.95755 -0.19009 -0.18132 2.95423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.007734 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 14 15 4 9 14 9 13 10 10 20 21 13 22 23 15 24 25 9 10 11 12 16 13 15 17 18 19 1.2862 1.4268 1.3735 1.455 1.3545 1.3697 1.3611 1.3856 1.0136 1.0164 1.3691 1.0315 1.0177 1.3882 1.016 1.0189 1.444 1.4502 1.405 1.4167 1.0967 1.4712 1.4865 1.1015 1.1043 1.1042 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 9 9 2 10 10 20 13 13 22 15 15 24 9 9 10 2 2 3 4 4 5 8 8 12 11 11 13 3 3 6 2 2 2 17 17 18 1 1 7 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 9 14 14 13 10 20 21 21 22 23 23 24 25 25 10 11 11 3 8 8 5 8 8 12 16 16 13 15 15 6 12 12 17 18 19 18 19 19 7 12 12 111.834 119.7194 128.4407 115.8558 105.0978 121.1708 118.8674 119.2534 117.4377 118.019 124.439 123.7208 116.7895 119.0513 104.7644 117.0894 138.1433 126.9603 106.8543 126.1795 120.9437 111.446 127.6015 119.6522 120.0463 120.2858 118.0576 122.2301 119.7121 116.6187 123.0998 120.2813 107.7475 110.5552 110.5482 109.6007 109.627 108.7494 118.3931 123.1491 118.457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 14 4 4 14 14 4 4 4 9 9 9 13 13 9 9 2 2 20 20 21 21 22 22 23 23 24 24 25 25 10 10 11 11 9 9 11 11 9 9 10 10 8 8 16 16 11 11 15 15 11 11 13 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 4 4 9 9 9 9 14 14 14 14 14 14 9 9 13 13 10 10 10 10 10 10 13 13 13 13 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 10 10 3 8 3 8 17 18 19 17 18 19 2 8 6 12 5 8 4 8 4 8 3 12 3 12 1 12 1 12 2 3 2 3 4 5 4 5 12 16 12 16 13 15 13 15 3 6 3 6 1 7 1 0.3294 179.5158 178.5855 -0.5732 -0.5124 -179.6711 -179.3898 -59.6415 60.834 -0.354 119.3942 -120.1302 -179.9104 -0.9079 178.6481 -1.5261 179.0544 0.0555 171.2515 -9.9246 0.9684 179.7923 -176.2674 3.9016 0.1866 -179.6444 170.9376 -8.7336 -1.3741 178.9546 0.567 -178.6001 -178.9242 1.9086 -0.3883 -179.3046 178.9329 0.0167 -0.4094 -178.9771 -179.6722 1.7601 -1.7433 178.4101 176.8208 -3.0258 2.8685 -177.3118 -177.2809 2.5388 169.5435 -10.8019 -10.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12519999999995 AuxInfo=1/0/N:14,11,12,8,13,10,15,9,6,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1/rA:25O1NN2N2NNNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s2;;;;;s2s3s8;s4s5s8;s8;s11;s3s6s12;s2;s1s7s12;s11;s14;s14;s14;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.371549 0.000000 4.286878 2.478123 0.000000 6.990005 1.387993 3.619595 0.000000 6.896060 3.565553 4.949532 2.437536 0.000000 2.709930 4.794306 2.324523 5.842187 6.691899 0.000000 2.252736 6.365151 4.924908 6.578453 5.786349 4.217088 0.000000 4.767743 2.277903 2.501858 2.311747 2.546012 4.158168 4.291792 0.000000 4.989342 1.384539 1.366091 2.291902 3.666380 3.552800 5.083356 1.456143 0.000000 6.180393 2.215057 3.624502 1.364942 1.403911 5.546596 5.475526 1.451431 2.298166 0.000000 3.608519 3.577447 2.895270 3.690201 3.307478 3.721516 2.921394 1.389378 2.441783 2.646260 0.000000 2.391981 4.119349 2.495476 4.630343 4.667654 2.469196 2.463870 2.400909 2.758719 3.831621 1.393850 0.000000 2.920023 3.650922 1.375586 4.563322 5.316533 1.376836 3.751342 2.781488 2.313152 4.178676 2.457588 1.456888 0.000000 7.379603 1.468264 3.147177 2.476391 4.878570 5.386208 7.633199 3.719766 2.567490 3.607833 4.956243 5.287869 4.501611 0.000000 1.229741 5.594269 3.810946 6.055337 5.766698 2.885097 1.398350 3.770121 4.231188 5.139666 2.509650 1.475047 2.524682 6.742337 0.000000 3.926724 4.428370 3.987254 4.253632 3.180141 4.630426 2.652815 2.150640 3.440457 2.997635 1.092139 2.169881 3.461729 5.863937 2.758108 0.000000 7.028537 2.115727 2.755953 3.387352 5.679894 4.765181 7.576536 4.082104 2.699512 4.325273 5.130259 5.164111 4.121558 1.107025 6.548337 6.139426 0.000000 8.044208 2.126423 3.904302 2.785019 5.176806 6.112793 8.347986 4.307116 3.286054 4.006129 5.580508 5.985607 5.235690 1.105904 7.438545 6.433056 1.801210 0.000000 8.091701 2.126007 3.896023 2.797709 5.137502 6.085278 8.183052 4.293095 3.272900 4.001293 5.550465 5.946042 5.213454 1.106238 7.390018 6.404327 1.801026 1.790360 0.000000 6.615771 4.233117 5.271164 3.235094 1.012503 6.777478 5.400649 2.791952 4.096286 2.043156 3.187774 4.573007 5.425574 5.609013 5.497648 2.791449 6.332852 5.863489 5.989544 0.000000 7.882136 3.921974 5.668729 2.596558 1.016900 7.557213 6.798989 3.402770 4.327602 2.047720 4.292120 5.633443 6.181647 5.055624 6.768413 4.184659 5.981904 5.200841 5.214339 1.679246 0.000000 1.973104 5.687368 3.256275 6.643588 7.233905 1.023265 3.857312 4.761508 4.384641 6.197734 4.056592 2.682244 2.085615 6.365136 2.543970 4.804266 5.770847 7.061005 7.080401 7.196275 8.148150 0.000000 3.631667 4.913606 2.491172 6.109128 7.271935 1.010146 5.226879 4.730146 3.846707 6.027542 4.523597 3.378968 2.069828 5.230249 3.891898 5.499144 4.441716 5.918941 5.930322 7.441323 8.070635 1.736374 0.000000 3.163663 6.150914 5.045331 6.202030 5.187388 4.730615 1.003071 4.015278 4.975043 5.035251 2.724713 2.693319 4.049406 7.477392 2.119379 2.249434 7.541024 8.218073 7.927506 4.831402 6.188491 4.545131 5.723433 0.000000 2.463032 7.359711 5.808722 7.588624 6.729179 4.804686 1.010572 5.300126 6.060357 6.475212 3.925359 3.378478 4.560450 8.605063 2.078913 3.598353 8.501466 9.323984 9.157255 6.290012 7.735505 4.264306 5.799320 1.707743 0.000000 1.0738599 0.4175620 0.3042160 -14.00037 -13.99381 -10.01014 -9.98683 -9.96896 -9.96567 -9.93172 -9.93001 -9.92081 -9.91161 -0.97571 -0.96179 -0.88253 -0.84750 -0.82924 -0.81126 -0.76181 -0.73794 -0.69893 -0.64212 -0.59981 -0.58447 -0.54968 -0.53187 -0.50843 -0.49908 -0.48051 -0.46963 -0.44474 -0.43185 -0.42748 -0.42098 -0.40574 -0.39083 -0.38420 -0.36977 -0.36152 -0.35532 -0.34979 -0.33760 -0.28864 -0.27537 -0.24010 -0.23701 -0.23486 -0.21978 -0.21314 -0.18882 -0.16766 -0.07449 -0.03948 0.00995 0.03216 0.04807 0.06167 0.08977 0.09448 0.10291 0.10769 0.11494 0.12122 0.13044 0.14276 0.15593 0.17244 0.17540 0.17566 0.19111 0.19556 0.20205 0.20622 0.22791 0.23103 0.23840 0.25755 0.26005 0.27082 0.28028 0.28851 0.29636 0.30145 0.30958 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1.369670 4.593066 5.343511 1.369123 3.803414 2.805109 2.308404 4.196882 2.476313 1.471204 0.000000 7.364650 1.455033 3.093057 2.492265 4.842537 5.328979 7.637511 3.692085 2.547277 3.592816 4.931678 5.264586 4.448156 0.000000 1.286163 5.605404 3.831529 6.114574 5.845564 2.900920 1.388221 3.818147 4.248164 5.191332 2.542251 1.486525 2.557757 6.729171 0.000000 4.050530 4.435325 3.984411 4.291582 3.248963 4.637866 2.602881 2.172541 3.437424 3.034469 1.096743 2.185633 3.481804 5.854604 2.780565 0.000000 6.942550 2.075439 2.663554 3.387688 5.619427 4.664066 7.536704 4.019264 2.644851 4.282137 5.060318 5.089006 4.018568 1.101479 6.482373 6.082266 0.000000 8.038246 2.113009 3.836267 2.795083 5.118081 6.023674 8.306042 4.268602 3.254286 3.983710 5.541678 5.943561 5.162073 1.104264 7.407615 6.409101 1.802419 0.000000 8.064233 2.112872 3.847852 2.803215 5.122883 6.046614 8.233208 4.273260 3.257965 3.992756 5.540025 5.938770 5.172487 1.104199 7.391120 6.413124 1.802658 1.795135 0.000000 6.767292 4.307908 5.306700 3.305902 1.013628 6.810465 5.299530 2.814533 4.137736 2.097876 3.184091 4.599495 5.469488 5.681622 5.515982 2.763887 6.368030 5.981998 6.027141 0.000000 8.060153 3.950386 5.685886 2.591106 1.016440 7.600700 6.845444 3.432470 4.350923 2.076726 4.346745 5.708453 6.233565 5.069481 6.857991 4.258606 5.974846 5.217217 5.223529 1.751440 0.000000 1.817962 5.650496 3.258377 6.649583 7.219579 1.031509 3.818157 4.743189 4.362174 6.178553 4.012154 2.611557 2.059127 6.314447 2.473137 4.749567 5.685510 6.995756 7.031882 7.183610 8.160860 0.000000 3.585411 4.859813 2.482408 6.110277 7.268232 1.017734 5.293441 4.732109 3.827513 6.018918 4.528110 3.377490 2.054124 5.141692 3.918412 5.506921 4.313662 5.811117 5.842652 7.480678 8.093460 1.813058 0.000000 3.233605 6.163119 5.112556 6.199135 5.137033 4.869696 1.016033 3.979270 4.988586 4.985639 2.635645 2.705119 4.145552 7.506261 2.127328 2.019311 7.547028 8.169686 8.031453 4.521420 6.119778 4.574329 5.865460 0.000000 2.469143 7.377060 5.841446 7.637204 6.797714 4.858390 1.018857 5.327969 6.077017 6.509040 3.927387 3.382902 4.607065 8.610866 2.059176 3.568768 8.460353 9.280578 9.212811 6.201668 7.796801 4.217898 5.863085 1.753783 0.000000 1.0776192 0.4145038 0.3006163 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5594 LenP2D= 19103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.11D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -713.453268907211 -713.406458820719 0.046810086492 -713.611161874402 -0.204703053683 -713.642409025910 -0.031247151508 -713.710221827773 -0.067812801863 -713.712970524172 -0.002748696400 -713.713373494606 -0.000402970433 -713.713528963310 -0.000155468704 -713.713554663810 -0.000025700500 -713.713555943652 -0.000001279842 -713.713534382477 0.000021561175 -713.713534431851 -0.000000049375 -713.713534505109 -0.000000073258 -713.713534568660 -0.000000063551 -713.713534579376 -0.000000010716 -713.713534580204 -0.000000000828 -713.713534580238 -0.000000000034 -713.713534580283 -0.000000000045 -713.713534580 18 7.107579699049e+02 -3.600078292868e+03 1.208651193472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.52262577e-02 -9.72267346e-01 7.08795797e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043946976 0.051252632 0.017719064 -0.014634346 0.020023143 -0.002407872 0.005787270 -0.007870090 0.000102222 0.012291392 -0.024411856 0.002460728 0.005540536 0.009861479 0.004328738 -0.008662779 -0.001144663 0.005453869 0.006669498 0.002013489 -0.000696824 0.023840578 0.009516916 -0.005419617 -0.009611456 -0.002548536 0.003190088 -0.004830739 0.009250558 -0.004028926 0.000486804 -0.011392791 0.000168681 -0.005371895 0.008031427 -0.001543903 0.006139621 0.010872367 -0.003247395 0.000110189 -0.000466570 0.000152077 0.022430519 -0.048196014 -0.013678336 -0.003070427 -0.001850759 0.000979200 -0.000789997 -0.005457682 0.001296526 -0.001369233 -0.001183910 0.000094126 -0.001302457 -0.001044157 0.000819845 -0.008546053 -0.005778212 0.003630159 0.007151637 -0.001319296 -0.004718105 0.000106916 -0.007191654 0.000712122 0.008959206 0.004709542 -0.003661816 0.011009477 -0.008307935 -0.005936054 -0.008387284 0.002632570 0.004231404 0.051252632 0.012494040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.724151019579 -713.724165697592 -0.000014678013 -713.724165234460 0.000000463132 -713.724165805585 -0.000000571124 -713.724165825862 -0.000000020277 -713.724165830402 -0.000000004540 -713.724165830580 -0.000000000178 -713.724165830612 -0.000000000031 -713.724165830598 0.000000000014 -713.724165831 9 7.104811164745e+02 -3.595438084683e+03 1.206554684091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738056 -14.057512 -14.024684 -14.014186 -14.007417 -13.996795 -13.990074 -10.013293 -9.985123 -9.969671 -9.967410 -9.938331 -9.924500 -9.924423 -9.914221 -0.952390 -0.948231 -0.881598 -0.844879 -0.831199 -0.808947 -0.760217 -0.735462 -0.697237 -0.640115 -0.595625 -0.581855 -0.552089 -0.535857 -0.512440 -0.502064 -0.480161 -0.474834 -0.445256 -0.434739 -0.423757 -0.420242 -0.400441 -0.392117 -0.381444 -0.369992 -0.359079 -0.350483 -0.347042 -0.337757 -0.288428 -0.274273 -0.238430 -0.235829 -0.231936 -0.218549 -0.213348 -0.186966 -0.163466 -0.078877 -0.037773 0.012820 0.032504 0.043311 0.048157 0.090413 0.095901 0.099062 0.108965 0.109874 0.122295 0.131766 0.150369 0.159735 0.168249 0.173587 0.180116 0.187291 0.193027 0.204094 0.206739 0.224247 0.232385 0.241295 0.255660 0.259230 0.261261 0.281246 0.290467 0.301368 0.303744 0.311083 0.327414 0.340157 0.343658 0.353824 0.369092 0.374565 0.389693 0.400395 0.411654 0.415517 0.422444 0.429308 0.432546 0.453709 0.460030 0.469287 0.481557 0.492495 0.505845 0.508402 0.523848 0.533283 0.545913 0.556775 0.559239 0.579411 0.602455 0.607673 0.636564 0.660813 0.679890 0.694294 0.700224 0.733297 0.755237 0.766759 0.781075 0.794812 0.806282 0.825063 0.841644 0.887620 0.906147 0.931201 0.945554 0.961059 1.001831 1.006155 1.027543 1.048747 1.054670 1.070957 1.073629 1.095344 1.114716 1.124695 1.146501 1.156411 1.190107 1.203069 1.321580 1.339754 1.392560 1.407092 1.466801 1.513725 1.560079 1.692686 22.277814 22.476832 22.555645 22.561899 22.595936 22.623722 22.682349 22.769256 31.449710 31.464902 31.486497 31.525514 31.553809 31.581757 41.557902 29.117848 22.045394 22.045903 22.046999 22.048653 22.044904 22.045863 15.958199 15.957322 15.955572 15.953292 15.954340 15.957113 15.954333 15.951600 1.878659 2.413632 1.895171 1.934483 2.102423 2.002689 1.795522 1.846880 1.843389 1.672481 1.748960 1.731233 1.622385 1.581483 1.436504 1.462752 1.524838 1.481889 1.612023 1.636105 1.644877 1.104859 1.722179 1.671399 1.172872 1.578445 1.212595 2.116832 1.346210 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13248 0.85927 0.96359 0.87693 1.17026 1.15608 1.06067 0.35645 0.34719 0.41604 1.15920 0.83100 0.82501 0.73187 0.96089 0.93588 1.16320 0.10589 0.08011 0.39308 1.15961 0.83048 0.87120 0.74059 0.91692 1.11062 0.94067 -0.10912 0.27196 0.31363 1.16000 0.83010 0.90147 0.80061 1.08092 0.78555 0.96736 0.24762 -0.01063 0.31626 1.15900 0.83144 0.81187 0.73441 0.99084 0.96092 1.21292 0.21128 0.20680 0.53161 1.15909 0.83125 0.82214 0.76260 1.02024 0.96993 1.15765 0.20899 0.19989 0.50423 1.15911 0.83131 0.82336 0.73409 0.99427 0.96383 1.18699 0.23892 0.17273 0.53668 1.17417 0.81400 0.74375 0.41403 0.91301 0.88693 0.87216 -0.11731 -0.03241 0.24153 1.17430 0.81404 0.76905 0.26991 0.84586 0.91779 0.82539 -0.08688 0.19960 0.19603 1.17433 0.81411 0.77008 0.26905 0.89436 0.84652 0.83073 0.16139 -0.03172 0.19442 1.17438 0.81394 0.74946 0.57505 0.92920 0.92744 0.75190 0.01845 0.15076 0.23570 1.17422 0.81409 0.74124 0.43801 0.88430 0.88914 0.86844 -0.09566 -0.11280 0.25096 1.17445 0.81402 0.77395 0.30981 0.86475 0.89095 0.77475 0.02498 0.14797 0.18647 1.17422 0.81439 0.73589 0.69958 0.91342 0.83305 0.95517 0.16424 0.12718 0.20572 1.17456 0.81400 0.78888 0.25289 0.90916 0.83261 0.73566 0.12334 0.01962 0.16898 0.51897 0.27691 0.50596 0.23893 0.50988 0.25127 0.50991 0.25114 0.49538 0.19261 0.48937 0.18640 0.46210 0.15500 0.49049 0.19583 0.49549 0.19195 0.48731 0.17479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N N N C C C C C C C C H H H H H H H H H H -0.338947 -0.186131 -0.046564 -0.079252 -0.651086 -0.636016 -0.641285 0.090139 0.074915 0.076738 -0.326270 0.148067 0.037903 -0.622843 0.180313 0.204117 0.255115 0.238850 0.238950 0.312017 0.324233 0.382894 0.313678 0.312563 0.337902 0.00000 8.11497815e-02 -1.49650899e+00 8.86719771e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2063 -3.8037 0.2254 3.8160 -91.7519 -63.3901 -90.9693 8.6605 1.6210 -5.5803 -9.7149 18.6470 -8.9322 8.6605 1.6210 -5.5803 33.7481 -52.2490 -42.4026 -0.1979 -39.7429 -19.3103 10.2904 -7.2064 -1.4796 -3.0785 -3185.9604 -967.0012 -158.4008 242.7593 108.7348 -43.1823 25.4350 92.7841 92.1015 -497.3891 -558.4483 -244.4344 -17.6745 49.1272 19.5755 0 -713.7241658 8.406E-9 3.381E-5 -7.2227549,13.8635983,-6.6408434,6.438871,1.2051664,-4.1488014 C01[X(C8H10N6O1)] 0.0811498 -1.496509 0.088672 @ 0.000031876 -0.000057286 0.000001208 0.000003831 -0.000048083 0.000002334 0.000033936 0.000001794 -0.000012001 -0.000058816 0.000018301 -0.000016441 0.000010842 0.000044727 -0.000019794 -0.000028442 -0.000055706 0.000004816 0.000049131 -0.000030558 0.000026940 0.000014308 0.000049286 0.000063536 -0.000039839 0.000006709 -0.000014611 0.000069808 -0.000026481 -0.000030516 0.000044804 -0.000060759 -0.000009727 0.000013055 0.000020826 0.000000007 0.000007377 -0.000021105 -0.000001804 0.000012471 0.000021469 0.000012523 -0.000130135 0.000125439 -0.000001170 -0.000010872 0.000000652 0.000004235 -0.000000528 -0.000013710 -0.000005022 -0.000002974 -0.000007417 -0.000007365 -0.000007632 -0.000005734 0.000000100 -0.000021549 -0.000000710 0.000011930 0.000004562 -0.000000888 0.000013212 0.000038883 0.000033354 -0.000012762 -0.000002617 0.000026430 -0.000000364 0.000012289 -0.000023126 -0.000017311 -0.000043768 0.000002575 0.000008048 196.12519999999995 AuxInfo=1/0/N:14,11,12,8,13,10,15,9,6,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1/rA:25O1NN2N2NNNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s2;;;;;s2s3s8;s4s5s8;s8;s11;s3s6s12;s2;s1s7s12;s11;s14;s14;s14;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000295891 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12519999999995 0 1 AuxInfo=1/0/N:14,11,12,8,13,10,15,9,6,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1/rA:25O1NN2N2NNNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s2;;;;;s2s3s8;s4s5s8;s8;s11;s3s6s12;s2;s1s7s12;s11;s14;s14;s14;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27415.inp" -scrdir="/scratch/" chk=000295891-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000048 0.070462 0.012795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.939880e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.6781239343 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12519999999995 AuxInfo=1/0/N:14,11,12,8,13,10,15,9,6,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1/rA:25O1NN2N2NNNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s2;;;;;s2s3s8;s4s5s8;s8;s11;s3s6s12;s2;s1s7s12;s11;s14;s14;s14;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.404642 0.000000 4.302745 2.440967 0.000000 7.099368 1.426823 3.630744 0.000000 7.054916 3.544385 4.932920 2.389963 0.000000 2.643044 4.765296 2.330430 5.866329 6.711420 0.000000 2.297701 6.378807 4.958123 6.619036 5.838557 4.277985 0.000000 4.876258 2.263169 2.495816 2.323613 2.544594 4.173829 4.311606 0.000000 5.032219 1.373513 1.354478 2.319506 3.649014 3.548433 5.097082 1.444042 0.000000 6.299220 2.213637 3.613304 1.361126 1.385564 5.556869 5.498748 1.450205 2.292536 0.000000 3.716053 3.569499 2.887985 3.718193 3.345931 3.729752 2.912554 1.404995 2.430450 2.666886 0.000000 2.440269 4.119413 2.498257 4.679416 4.725110 2.463799 2.470535 2.439363 2.764019 3.871119 1.416687 0.000000 2.933493 3.625536 1.369670 4.593065 5.343510 1.369124 3.803413 2.805108 2.308404 4.196882 2.476312 1.471204 0.000000 7.364650 1.455034 3.093057 2.492265 4.842537 5.328979 7.637511 3.692086 2.547277 3.592816 4.931678 5.264587 4.448157 0.000000 1.286163 5.605403 3.831529 6.114573 5.845563 2.900920 1.388221 3.818146 4.248164 5.191331 2.542250 1.486525 2.557757 6.729171 0.000000 4.050531 4.435325 3.984411 4.291581 3.248962 4.637867 2.602881 2.172540 3.437424 3.034468 1.096743 2.185634 3.481803 5.854605 2.780566 0.000000 6.942550 2.075439 2.663554 3.387687 5.619427 4.664066 7.536704 4.019265 2.644850 4.282136 5.060318 5.089006 4.018569 1.101478 6.482373 6.082266 0.000000 8.038247 2.113009 3.836268 2.795083 5.118081 6.023675 8.306042 4.268603 3.254286 3.983710 5.541678 5.943562 5.162073 1.104264 7.407615 6.409101 1.802419 0.000000 8.064233 2.112872 3.847852 2.803214 5.122883 6.046614 8.233208 4.273261 3.257964 3.992756 5.540025 5.938771 5.172487 1.104198 7.391120 6.413124 1.802658 1.795134 0.000000 6.767293 4.307907 5.306700 3.305902 1.013627 6.810465 5.299530 2.814533 4.137736 2.097876 3.184092 4.599496 5.469488 5.681622 5.515982 2.763887 6.368030 5.981998 6.027141 0.000000 8.060154 3.950386 5.685887 2.591107 1.016440 7.600700 6.845444 3.432470 4.350923 2.076726 4.346745 5.708453 6.233564 5.069482 6.857991 4.258606 5.974846 5.217217 5.223529 1.751439 0.000000 1.817962 5.650496 3.258377 6.649582 7.219578 1.031508 3.818158 4.743189 4.362174 6.178552 4.012153 2.611556 2.059127 6.314447 2.473138 4.749568 5.685510 6.995756 7.031882 7.183610 8.160860 0.000000 3.585411 4.859813 2.482408 6.110277 7.268231 1.017733 5.293440 4.732109 3.827513 6.018918 4.528110 3.377490 2.054124 5.141693 3.918412 5.506921 4.313662 5.811118 5.842653 7.480678 8.093460 1.813057 0.000000 3.233605 6.163118 5.112556 6.199134 5.137033 4.869696 1.016032 3.979269 4.988586 4.985638 2.635644 2.705118 4.145551 7.506261 2.127328 2.019310 7.547027 8.169686 8.031452 4.521420 6.119778 4.574328 5.865459 0.000000 2.469142 7.377059 5.841446 7.637204 6.797714 4.858390 1.018857 5.327968 6.077017 6.509040 3.927387 3.382902 4.607065 8.610866 2.059176 3.568768 8.460353 9.280578 9.212810 6.201668 7.796800 4.217898 5.863084 1.753783 0.000000 C8H10N6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12519999999995 AuxInfo=1/0/N:14,11,12,8,13,10,15,9,6,5,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,15.1/rA:25O1NN2N2NNNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;s2;;;;;s2s3s8;s4s5s8;s8;s11;s3s6s12;s2;s1s7s12;s11;s14;s14;s14;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0776192 0.4145038 0.3006163 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5594 LenP2D= 19103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.11D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -713.468416475795 -713.541765873694 -0.073349397898 -713.577481675470 -0.035715801777 -713.235775376586 0.341706298884 -713.701168951592 -0.465393575006 -713.721096023486 -0.019927071893 -713.723747761932 -0.002651738447 -713.724164523985 -0.000416762053 -713.724186052874 -0.000021528889 -713.724192781906 -0.000006729032 -713.724159496086 0.000033285821 -713.724159505674 -0.000000009588 -713.724159701605 -0.000000195932 -713.724159748958 -0.000000047352 -713.724159767642 -0.000000018684 -713.724159768088 -0.000000000447 -713.724159768198 -0.000000000110 -713.724159768193 0.000000000005 -713.724159768 18 7.104810874044e+02 -3.595438029088e+03 1.206554657981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 7.49D+02 1.91D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 2.92D+02 2.36D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 1.18D+00 1.07D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 6.11D-04 2.35D-03. 60 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 9.06D-08 4.83D-05. 10 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 1.24D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.82D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.851 8.026 156.666 0.861 0.936 59.586 478.011 42.934 324.935 6.480 3.648 89.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1159S 2018-04-18T02:31:22.000+02:00 -18.73805 -14.05752 -14.02468 -14.01418 -14.00742 -13.99679 -13.99008 -10.01329 -9.98512 -9.96967 -9.96742 -9.93833 -9.92450 -9.92441 -9.91423 -0.95239 -0.94823 -0.88160 -0.84488 -0.83120 -0.80895 -0.76022 -0.73546 -0.69724 -0.64012 -0.59562 -0.58185 -0.55209 -0.53586 -0.51244 -0.50206 -0.48016 -0.47483 -0.44525 -0.43474 -0.42376 -0.42025 -0.40044 -0.39212 -0.38145 -0.36999 -0.35908 -0.35048 -0.34704 -0.33776 -0.28843 -0.27427 -0.23844 -0.23583 -0.23193 -0.21855 -0.21334 -0.18696 -0.16347 -0.07888 -0.03777 0.01280 0.03250 0.04331 0.04816 0.09041 0.09590 0.09906 0.10897 0.10988 0.12229 0.13176 0.15036 0.15970 0.16824 0.17361 0.18016 0.18728 0.19302 0.20409 0.20675 0.22428 0.23236 0.24131 0.25566 0.25919 0.26130 0.28123 0.29044 0.30133 0.30376 0.31108 0.32732 0.34015 0.34361 0.35383 0.36910 0.37453 0.38967 0.40041 0.41162 0.41554 0.42243 0.42928 0.43254 0.45373 0.46005 0.46929 0.48155 0.49248 0.50583 0.50834 0.52385 0.53329 0.54592 0.55682 0.55923 0.57942 0.60247 0.60769 0.63660 0.66078 0.67992 0.69433 0.70021 0.73333 0.75522 0.76676 0.78107 0.79479 0.80626 0.82501 0.84159 0.88760 0.90614 0.93120 0.94555 0.96106 1.00182 1.00616 1.02752 1.04867 1.05472 1.07093 1.07361 1.09533 1.11475 1.12473 1.14650 1.15652 1.19012 1.20304 1.32151 1.33975 1.39255 1.40710 1.46681 1.51371 1.56002 1.69270 22.27781 22.47683 22.55564 22.56190 22.59593 22.62372 22.68235 22.76925 31.44971 31.46490 31.48650 31.52551 31.55381 31.58175 41.55791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N N N C C C C C C C C H H H H H H H H H H -0.338937 -0.186294 -0.046482 -0.079198 -0.651154 -0.636045 -0.641314 0.090236 0.074758 0.076758 -0.326351 0.148430 0.037788 -0.622723 0.180245 0.204171 0.255057 0.238828 0.238936 0.312013 0.324236 0.382880 0.313677 0.312571 0.337912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N N N N C C C C C C C C -0.338937 -0.186294 -0.046482 -0.079198 -0.014904 0.060513 0.009169 0.090236 0.074758 0.076758 -0.122180 0.148430 0.037788 0.110098 0.180245 0.00000 1.32686253e-01 1.48887749e+00 1.39126413e-01 2.18851327e+02 8.02631853e+00 1.56666283e+02 8.60936378e-01 9.36143388e-01 5.95860342e+01 -4.4129 -0.0009 -0.0008 -0.0006 2.6672 5.5080 39.2852 74.0232 112.3178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2732 74.0224 112.3170 126.2247 157.3383 163.1480 165.1741 229.2201 237.9253 271.5950 301.0067 355.0998 375.0791 387.9078 391.2279 429.9529 448.4691 454.6913 491.8089 538.7322 559.3332 573.3032 623.0229 624.7650 643.4347 662.5021 681.6863 721.4223 755.9121 769.3197 802.2291 809.4413 895.3904 939.7528 994.5943 1037.4582 1064.1913 1087.0462 1117.6415 1127.8147 1190.5883 1221.3678 1291.3474 1342.5050 1356.3991 1396.5882 1409.7180 1429.2338 1441.3869 1464.7352 1467.7020 1486.6115 1532.9937 1570.2822 1577.7987 1586.9483 1623.7043 1626.5323 1629.7562 2991.0506 3074.9673 3117.9897 3120.5237 3336.6348 3538.9471 3573.9540 3636.9427 3692.0289 3723.0291 3.6401 4.8497 1.3081 3.2644 2.6698 4.0995 1.2778 6.6644 3.0820 3.9731 4.1948 5.3911 3.8999 4.1912 1.7879 1.5024 3.0119 1.7096 5.6567 1.1628 4.0099 1.2884 7.0250 5.9339 5.0588 4.3722 6.9520 6.5630 8.7383 1.9562 1.8850 4.1422 1.5604 3.0436 3.6290 2.3150 1.8363 2.5288 2.3556 1.3002 2.6951 3.4619 2.1217 4.1479 4.2200 5.8672 2.5463 1.9517 2.2572 1.0453 2.9354 1.3248 5.3918 2.9243 2.2487 2.2193 2.2100 2.7811 1.6267 1.0336 1.1021 1.1002 1.0909 1.0594 1.0449 1.0453 1.0922 1.1036 1.1038 0.0033 0.0157 0.0097 0.0306 0.0389 0.0643 0.0205 0.2063 0.1028 0.1727 0.2239 0.4005 0.3233 0.3716 0.1612 0.1636 0.3569 0.2082 0.8061 0.1988 0.7391 0.2495 1.6066 1.3646 1.2340 1.1306 1.9034 2.0125 2.9418 0.6821 0.7148 1.5990 0.7371 1.5837 2.1151 1.4681 1.2253 1.7606 1.7336 0.9744 2.2508 3.0427 2.0846 4.4046 4.5744 6.7425 2.9814 2.3490 2.7630 1.3213 3.7256 1.7251 7.4656 4.2484 3.2983 3.2929 3.4329 4.3350 2.5456 5.4484 6.1396 6.3021 6.2587 6.9490 7.7101 7.8664 8.5122 8.8634 9.0141 3.3793 3.7330 2.4395 1.1330 14.9273 1.3353 137.9211 1.5564 3.4167 15.5210 7.2124 7.4708 49.0315 4.9241 11.8784 171.9653 4.5942 119.0009 2.7211 4.6447 6.1274 262.9732 30.0394 28.6960 13.9412 5.5988 4.0943 0.7435 0.2011 14.6363 123.0954 16.8599 18.4192 10.4227 3.8906 9.9662 14.3228 8.3934 8.2650 0.8635 11.1089 6.7793 89.3748 1.6199 323.3308 100.6892 44.0369 10.9446 85.0149 15.8877 201.1155 112.1513 128.6554 13.0594 99.5132 353.0975 308.1875 377.0065 403.3283 77.9974 26.4564 5.0870 17.7800 219.9318 53.5519 80.3401 71.6382 29.2265 28.1802 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.04 -0.18 0.00 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.00 0.00 -0.08 0.03 -0.04 0.32 0.00 0.00 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.07 -0.01 0.00 -0.06 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.01 0.16 0.00 0.00 0.02 -0.02 -0.01 -0.10 0.00 0.01 0.17 0.04 -0.03 0.19 -0.04 0.06 0.19 0.01 -0.03 -0.34 -0.01 -0.01 -0.12 0.00 0.00 -0.17 -0.01 0.00 -0.08 0.04 -0.16 0.61 0.04 -0.01 0.33 -0.02 -0.03 0.34 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.20 0.01 0.02 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 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